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Molecule
2,4,5-Trimethylbenzaldehyde
CAS: 5779-72-6 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5779-72-6
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
5779-72-6
SMILES
Cc1cc(C)c(C=O)cc1C
InChI Key
LROJZZICACKNJL-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
Names and Synonyms
- 2,4,5-Trimethylbenzaldehyde Systematic Name
- Benzaldehyde, 2,4,5-trimethyl- Synonym
- 2,4,5-Trimethylbenzaldehyde Synonym
- Durylaldehyde Synonym
- Duraldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.205 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LROJZZICACKNJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.5-43.5 °C | CAS Common Chemistry |
| Name | 2,4,5-Trimethylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.424360000000001 | RDKit |
| 2.4244 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 46.04050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 148.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
